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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M42 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3925.46486594; Eh | |||
![]() | 28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M14 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.61088103; Eh | |||
![]() | 28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M19 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.60904296; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE styrene | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -309.2508804; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE trans-stilbene | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -540.0389884; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M8 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2438.01956992; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M1 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -924.2147475; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M2 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -947.388422; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M3 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -755.882724; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M5 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2628.7250562; Eh |
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Subject
- 226 Metathesis
- 226 Olefin metathesis
- 48 Chelates
- 48 Hafnium
- 48 Radiochemistry
- 48 Radiopharmaceuticals
- 48 Titanium
- 48 Zirconium
- 44 Carbene ligands
- 44 Ligand design
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Method
- 118 RHF